(1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate

C6H11N3OS — CID 65211969

IUPAC(1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CCN(C)C1=O
InChIInChI=1S/C6H11N3OS/c1-9-3-2-4(5(9)10)11-6(7)8/h4H,2-3H2,1H3,(H3,7,8)
InChIKeyIWEDQXTWYNZBPZ-UHFFFAOYSA-N
MW173.24 g/mol
LogP-0.16
Rot. Bonds1

About (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate

(1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate (PubChem CID 65211969) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate
PubChem CID65211969
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name(1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CCN(C)C1=O
InChIInChI=1S/C6H11N3OS/c1-9-3-2-4(5(9)10)11-6(7)8/h4H,2-3H2,1H3,(H3,7,8)
InChIKeyIWEDQXTWYNZBPZ-UHFFFAOYSA-N
XLogP-0.16
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Carbamimidothioic acid, 2-(2-oxo-1-pyrrolidinyl)ethyl ester, monohydrochloride
CID 3088182
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate--hydrogen chloride (1/1)
CID 3088184
Carbamimidothioic acid, 2-methyl-2-(2-oxo-1-pyrrolidinyl)propyl ester, monohydrochloride
CID 3088186
2-(2-Oxopyrrolidin-1-yl)ethyl carbamimidothioate
CID 3088183
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate
CID 3088185
[2-Methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
CID 3088187
CID 137318713
CID 137318713
3-Butyl-2-imino-1,3-thiazolidin-4-one
CID 83617462
1-Ethyl-5-imino-4-methylsulfanylpyrrolidin-2-one
CID 139438560
N-ethyl-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide;methane
CID 174546042
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
CID 5163576
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium chloride
CID 44656420

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate?
The IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate (CID 65211969) is (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate.
What is the SMILES notation for (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate?
The canonical SMILES for (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate is [H]/N=C(\N)SC1CCN(C)C1=O.
What is the InChIKey of (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate?
The InChIKey is IWEDQXTWYNZBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-9-3-2-4(5(9)10)11-6(7)8/h4H,2-3H2,1H3,(H3,7,8).
What are the key properties of (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate?
(1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate has a molecular weight of 173.24 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxopyrrolidin-3-yl) carbamimidothioate is sourced from PubChem (CID 65211969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).